Orca 5.0.4 RELEASE 1 15s8p3d2f1g 7s4p3d2f1g 0 C 1 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 49 RIJ-COSX (HFX calculated with COS-X)) on IntName C_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 6 Dim 57 ENuc 0.0000000000 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 6.128e-03 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.002 sec 6 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; 0 3 SP WB97X-D4 def2-QZVPP def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; -37.87459842 0.00000000 -37.87459842 -50.45041100 12.57581258 -75.62942018 37.75482176 2.00317249 3.999994278581 2.000000049403 5.999994327984 -3.426145807123 -0.197068433992 -3.623214241115 2.003405 1.0 2.000000 0.003405 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -283.1502 -19.3921 -10.1763 -10.1763 -1.4685 5.4893 5.4893 5.7506 7.1875 15.3592 15.3593 15.4553 15.4553 15.5290 22.6736 22.6736 22.9897 42.0649 48.1494 48.1494 48.1591 48.1591 48.1722 48.2722 48.2722 51.7698 51.7698 51.7949 51.7950 52.0193 77.2328 77.2328 77.7239 132.0773 132.0773 132.1040 132.1040 132.1327 132.1329 132.1580 132.2823 132.2823 161.1158 161.1159 161.1844 161.1844 161.3051 161.3054 161.4574 161.6810 161.6810 162.0160 162.0163 162.6048 186.4155 724.8220 3959.9147 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -282.4775 -16.1050 -0.6621 0.3377 0.3377 6.1458 6.6965 6.6965 7.7827 15.8902 15.9759 15.9759 16.3506 16.3506 23.5060 24.2341 24.2341 43.7198 48.7367 48.8266 48.8266 49.1040 49.1040 49.6007 49.6007 53.1299 53.4203 53.4203 54.3756 54.3756 78.4643 79.5248 79.5248 133.2569 133.3500 133.3500 133.6229 133.6229 134.0838 134.0838 134.7411 134.7411 163.0367 163.2127 163.2127 163.7380 163.7380 164.3014 164.6072 164.6072 164.6329 164.6329 165.6037 165.6037 188.6362 726.2140 3960.1623 DOWN -0.0000000 2.0000000 0 C -0.000000 2.000000 0 C -0.000000 2.000000 0.000000000 -37.874598417795 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001